N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide

C31H33N11O2 — CID 22346987

IUPACN-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccncc2n1C
InChIInChI=1S/C31H33N11O2/c1-18-21(14-36-38-18)16-41-10-7-22(8-11-41)42-30-27(29(32)34-17-35-30)28(39-42)20-4-5-23(26(13-20)44-3)37-31(43)24-12-19-6-9-33-15-25(19)40(24)2/h4-6,9,12-15,17,22H,7-8,10-11,16H2,1-3H3,(H,36,38)(H,37,43)(H2,32,34,35)
InChIKeyOWWZTCULHJAGHF-UHFFFAOYSA-N
MW591.68 g/mol
LogP4.09
Rot. Bonds7

About N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide

N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 22346987) has the molecular formula C31H33N11O2 and a molecular weight of 591.68 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID22346987
Molecular FormulaC31H33N11O2
Molecular Weight591.68 g/mol
Exact Mass591.28
IUPAC NameN-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCOc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccncc2n1C
InChIInChI=1S/C31H33N11O2/c1-18-21(14-36-38-18)16-41-10-7-22(8-11-41)42-30-27(29(32)34-17-35-30)28(39-42)20-4-5-23(26(13-20)44-3)37-31(43)24-12-19-6-9-33-15-25(19)40(24)2/h4-6,9,12-15,17,22H,7-8,10-11,16H2,1-3H3,(H,36,38)(H,37,43)(H2,32,34,35)
InChIKeyOWWZTCULHJAGHF-UHFFFAOYSA-N
XLogP4.09
TPSA157.69 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide (CID 22346987) is N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide is COc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccncc2n1C.
What is the InChIKey of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is OWWZTCULHJAGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N11O2/c1-18-21(14-36-38-18)16-41-10-7-22(8-11-41)42-30-27(29(32)34-17-35-30)28(39-42)20-4-5-23(26(13-20)44-3)37-31(43)24-12-19-6-9-33-15-25(19)40(24)2/h4-6,9,12-15,17,22H,7-8,10-11,16H2,1-3H3,(H,36,38)(H,37,43)(H2,32,34,35).
What are the key properties of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide?
N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 591.68 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 22346987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).